Information card for entry 1100670

Structure parameters

• Chemical name: 4-(2-Aminothiazol-4-yl)-4-(hydroxyimino)acetic ester
• Formula: C7 H9 N3 O3 S
• Calculated formula: C7 H9 N3 O3 S
• SMILES: s1c(N)nc(c1)C(=NO)C(=O)OCC
• Title of publication: Crystal Structure of 4-(2-Aminothiazol-4-yl)-4-(hydroxyimino)acetic ester
• Authors of publication: Miao, Qian; Jin, Zhi-Min; Xiong, Jing; Hu, Mao-Lin
• Journal of publication: Analytical Sciences: X-ray Structure Analysis Online
• Year of publication: 2003
• Journal volume: 19
• Pages of publication: x41 - x42
• a: 10.2822 ± 0.0017 Å
• b: 10.9006 ± 0.0018 Å
• c: 8.8072 ± 0.0015 Å
• α: 90°
• β: 100.148 ± 0.003°
• γ: 90°
• Cell volume: 971.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No